{"id":1953,"npaid":"NPA001953","original_name":"Pyrenochaetolide A","mol_formula":"C18H18O7","mol_weight":"346.3350","exact_mass":"346.1053","inchikey":"MNUUXJXTUTUKJJ-KRWDZBQOSA-N","smiles":"COC1=C(C(=CC=C1)OC)[C@@H]2C3=C(C(=C(C=C3C(=O)O2)CO)OC)O","cluster_id":1223,"node_id":1039,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C18H18O7/c1-22-11-5-4-6-12(23-2)14(11)17-13-10(18(21)25-17)7-9(8-19)16(24-3)15(13)20/h4-7,17,19-20H,8H2,1-3H3/t17-/m0/s1","m_plus_h":"347.1126","m_plus_na":"369.0945","origin_reference":{"doi":"10.1080/14786419.2010.534997","pmid":21644182,"authors":"Lin, Ting; Lin, Xiao; Lu, Chunhua; Shen, Yuemao","title":"Secondary metabolites of Pyrenochaeta sp. B36, an endophytic fungus from Annona squamosa L","journal":"Natural Product Research","year":2011,"volume":"25","issue":"10","pages":"1008-1013"},"origin_organism":{"id":1364,"type":"Fungus","genus":"Pyrenochaeta","species":"sp.","taxon":{"id":725,"name":"Pyrenochaeta","rank":"genus","taxon_db":"mycobank","external_id":"9667","ncbi_id":285810,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751},{"id":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":618,"name":"Dothideomycetes","rank":"class","taxon_db":"mycobank","external_id":"501481","ncbi_id":147541},{"id":645,"name":"Pleosporales","rank":"order","taxon_db":"mycobank","external_id":"90563","ncbi_id":92860},{"id":724,"name":"Cucurbitariaceae","rank":"family","taxon_db":"mycobank","external_id":"80667","ncbi_id":221670}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1080/14786419.2010.534997","structure_smiles":"COC1=C(C(=CC=C1)OC)[C@@H]2C3=C(C(=C(C=C3C(=O)O2)CO)OC)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0010094"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000301","name":"Benzofurans","chemont_id":"CHEMONTID:0000301","description":"Organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom."},"smiles":"COc1cccc(OC)c1[C@H]1OC(=O)c2cc(CO)c(OC)c(O)c12","kingdom":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000000","name":"Organic compounds","chemont_id":"CHEMONTID:0000000","description":"Compounds that contain at least one carbon atom, excluding isocyanide/cyanide and their non-hydrocarbyl derivatives, thiophosgene, carbon diselenide, carbon monosulfide, carbon disulfide, carbon subsulfide, carbon monoxide, carbon dioxide, Carbon suboxide, and dicarbon monoxide."},"inchikey":"InChIKey=MNUUXJXTUTUKJJ-KRWDZBQOSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001578","name":"Benzofuranones","chemont_id":"CHEMONTID:0001578","description":"Organic compounds containing a benzene ring fused to a furanone."},"ancestors":["1-hydroxy-4-unsubstituted benzenoids","Alcohols and polyols","Alkyl aryl ethers","Anisoles","Aromatic alcohols","Benzene and substituted derivatives","Benzenoids","Benzofuranones","Benzofurans","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dimethoxybenzenes","Ethers","Hydrocarbon derivatives","Isobenzofuranones","Isocoumarans","Lactones","Methoxybenzenes","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenol ethers","Phenols","Phenoxy compounds","Phthalides","Primary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as benzofuranones. 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They contain at least one carbon atom and heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003073","name":"Aromatic alcohols","chemont_id":"CHEMONTID:0003073","description":"Compounds containing an alcohol group attached to an aromatic carbon."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["2-benzofurans (CHEBI:38831)","dimethoxybenzene (CHEBI:51681)","benzenes (CHEBI:22712)","methoxybenzene (CHEBI:51683)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","lactone (CHEBI:25000)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","aromatic alcohol (CHEBI:33854)","benzofurans (CHEBI:35259)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","isobenzofuranone (CHEBI:55372)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzofuranoids (PK1310)"]},"npclassifier":{"isglycoside":false,"class_results":["Phthalide derivatives"],"pathway_results":["Polyketides"],"superclass_results":["Cyclic polyketides"]}}